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Large scale first-principles calculations based on density functional theory(DFT) employing two different methods (atomic orbitals and plane wave basissets) were used to study the energetics, geometry, the electronic chargeredistribution and migration for adsorbed atomic and molecular oxygen ondefect-free SrTiO3(001) surfaces (both SrO- and TiO2-terminated), which servesas a prototype for many ABO3-type perovskites. Both methods predict substantialbinding energies for atomic O adsorption at the bridge position between theoxygen surface ions and an adjacent metal ion. A strong chemisorption is causedby formation of a surface molecular peroxide ion. In contrast, the neutralmolecular adsorption energy is much smaller, ~0.25 eV. Dissociative molecularadsorption is energetically not favourable, even at 0 K. Adsorbed O atomsmigrate along the (001) direction with an activation energy of ~1 eV which ismuch larger than that for surface oxygen vacancies (0.14 eV). Therefore, thesurface O vacancies control encounter with the adsorbed O atoms and oxygenpenetration to the surface which is the limiting step for many applications ofABO3-type perovskites, including resistive oxygen sensors, permeation ceramicmembranes and fuel cell technology.

First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study